#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017674.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2017674_Fobs loop_ _publ_author_name 'Lu, Norman' 'Tu, Wen-Han' 'Wu, Zong-Wei' 'Wen, Yuh-Sheng' 'Liu, Ling-Kang' _publ_section_title ; 4,4'-Bis(2,2,2-trifluoroethoxymethyl)-2,2'-bipyridine ; _journal_coeditor_code GG3229 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o289 _journal_page_last o291 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.309 _cell_angle_gamma 90.000 _cell_length_a 12.9726 _cell_length_b 4.7485 _cell_length_c 14.1782 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file gg3229Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' i11892 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 111.92 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 863.54 866.49 22.40 o 4 0 0 889.36 895.86 20.92 o 6 0 0 209.46 213.86 5.64 o 8 0 0 1.17 -0.19 0.71 o 10 0 0 65.41 62.47 2.90 o 12 0 0 387.45 389.26 15.35 o 14 0 0 28.25 20.91 3.33 o 1 1 0 2980.04 2869.59 30.47 o 2 1 0 6126.54 6472.65 74.84 o 3 1 0 1210.48 1263.37 17.28 o 4 1 0 762.46 727.12 14.56 o 5 1 0 148.53 165.44 4.23 o 6 1 0 833.38 919.43 18.26 o 7 1 0 60.22 64.77 4.06 o 8 1 0 220.80 236.91 5.62 o 9 1 0 17.78 18.18 2.05 o 10 1 0 3.18 1.19 1.78 o 11 1 0 79.20 82.51 3.18 o 12 1 0 1.86 1.49 1.02 o 13 1 0 27.01 28.88 3.80 o 14 1 0 40.38 38.12 2.70 o 0 2 0 25.86 31.50 1.93 o 1 2 0 2074.56 2103.68 19.50 o 2 2 0 1986.97 2032.93 20.92 o 3 2 0 375.93 476.73 5.59 o 4 2 0 15.57 20.05 1.09 o 5 2 0 279.97 273.38 5.05 o 6 2 0 110.79 117.89 2.68 o 7 2 0 206.31 200.26 7.04 o 8 2 0 3.29 4.40 0.81 o 9 2 0 15.18 13.07 3.09 o 10 2 0 249.93 231.18 12.01 o 11 2 0 73.42 72.97 6.42 o 12 2 0 154.41 122.79 8.80 o 13 2 0 0.56 0.83 2.61 o 1 3 0 2.38 4.77 0.57 o 2 3 0 360.46 385.92 6.33 o 3 3 0 33.63 35.07 1.33 o 4 3 0 2.72 1.22 0.60 o 5 3 0 71.85 79.72 2.15 o 6 3 0 554.51 569.57 11.08 o 7 3 0 28.33 26.78 1.70 o 8 3 0 151.46 131.95 11.65 o 9 3 0 1.64 1.86 1.78 o 10 3 0 40.03 31.89 2.57 o 11 3 0 13.94 7.44 1.60 o 12 3 0 35.01 36.11 2.59 o 0 4 0 526.31 518.92 13.42 o 1 4 0 92.06 101.03 2.98 o 2 4 0 43.97 47.27 3.89 o 3 4 0 0.02 -0.23 1.05 o 4 4 0 71.69 73.09 3.17 o 5 4 0 35.19 45.03 3.08 o 6 4 0 0.47 3.49 1.48 o 7 4 0 12.80 8.96 2.91 o 8 4 0 19.00 25.01 3.10 o 9 4 0 0.08 -1.47 1.47 o 10 4 0 8.82 5.76 2.08 o 1 5 0 140.48 150.33 4.51 o 2 5 0 91.03 83.64 4.21 o 3 5 0 44.86 43.75 3.22 o 4 5 0 30.83 30.33 3.76 o 5 5 0 12.16 8.84 3.68 o 6 5 0 6.17 4.31 2.28 o 7 5 0 51.54 49.72 4.65 o -13 0 1 16.78 19.49 2.85 o -11 0 1 243.26 259.90 7.69 o -9 0 1 83.24 87.33 3.27 o -7 0 1 156.23 143.88 4.20 o -5 0 1 190.66 214.77 10.95 o -3 0 1 3749.47 3621.23 84.38 o 1 0 1 1695.85 1684.39 32.18 o 3 0 1 2048.01 2114.74 48.75 o 5 0 1 172.62 148.46 4.12 o 7 0 1 2572.36 2742.93 63.11 o 9 0 1 248.76 247.33 7.11 o 11 0 1 25.32 19.72 2.73 o 13 0 1 107.41 110.65 6.77 o -14 1 1 619.82 614.23 25.00 o -13 1 1 69.21 66.70 4.34 o -12 1 1 0.82 0.81 0.70 o -11 1 1 125.73 148.38 6.60 o -10 1 1 21.35 18.89 2.97 o -9 1 1 229.76 228.08 7.44 o -8 1 1 305.78 323.11 7.30 o -7 1 1 29.15 30.43 1.64 o -6 1 1 206.17 209.24 5.12 o -5 1 1 508.57 527.92 10.97 o -4 1 1 73.41 74.48 2.85 o -3 1 1 73.39 62.08 1.42 o -2 1 1 12527.19 13068.98 149.81 o -1 1 1 2541.66 2527.90 25.53 o 0 1 1 92.38 82.54 1.04 o 1 1 1 1083.13 1107.33 11.40 o 2 1 1 4325.58 4368.94 57.73 o 3 1 1 353.48 315.53 6.07 o 4 1 1 1261.73 1308.07 27.80 o 5 1 1 135.08 115.87 3.33 o 6 1 1 7.84 8.76 1.05 o 7 1 1 0.39 -0.12 0.64 o 8 1 1 32.38 29.71 2.91 o 9 1 1 800.37 825.36 21.28 o 10 1 1 60.36 57.91 1.96 o 11 1 1 99.90 99.32 3.10 o 12 1 1 16.42 20.08 2.32 o 13 1 1 66.00 61.70 3.68 o -14 2 1 0.44 -1.54 2.50 o -13 2 1 10.45 12.24 3.68 o -12 2 1 23.65 20.08 4.04 o -11 2 1 4.83 1.43 2.38 o -10 2 1 1.62 1.90 2.26 o -9 2 1 3.12 1.43 1.90 o -8 2 1 319.23 316.06 5.67 o -7 2 1 20.62 26.98 1.17 o -6 2 1 389.36 388.16 6.76 o -5 2 1 1.31 0.65 0.59 o -4 2 1 2447.78 2621.03 34.74 o -3 2 1 383.16 410.50 5.08 o -2 2 1 2551.57 2549.75 29.37 o -1 2 1 0.29 0.21 0.39 o 0 2 1 1.75 1.64 0.41 o 1 2 1 1.81 2.26 0.33 o 2 2 1 62.53 61.17 1.21 o 3 2 1 621.42 606.95 6.92 o 4 2 1 3026.72 3240.77 47.55 o 5 2 1 921.13 993.52 15.46 o 6 2 1 606.55 626.34 10.20 o 7 2 1 301.27 272.38 7.07 o 8 2 1 42.21 38.59 1.50 o 9 2 1 111.38 102.34 7.25 o 10 2 1 217.86 188.58 10.82 o 11 2 1 5.77 7.49 3.09 o 12 2 1 0.07 -1.54 2.38 o 13 2 1 2.01 2.26 3.09 o -12 3 1 16.37 17.80 2.02 o -11 3 1 4.61 1.56 1.84 o -10 3 1 15.36 12.41 1.89 o -9 3 1 15.33 18.21 2.06 o -8 3 1 112.45 115.27 3.90 o -7 3 1 433.12 461.97 9.33 o -6 3 1 195.17 192.60 4.85 o -5 3 1 113.69 103.73 3.33 o -4 3 1 269.44 297.12 4.69 o -3 3 1 819.76 853.18 11.38 o -2 3 1 524.64 523.54 7.13 o -1 3 1 0.89 1.75 0.49 o 0 3 1 451.38 469.20 5.93 o 1 3 1 541.40 577.81 7.34 o 2 3 1 72.14 78.74 1.99 o 3 3 1 330.92 356.14 6.13 o 4 3 1 25.73 25.07 1.29 o 5 3 1 56.43 71.20 2.38 o 6 3 1 217.53 211.91 5.16 o 7 3 1 532.99 503.77 11.40 o 8 3 1 570.37 518.73 27.44 o 9 3 1 22.05 23.07 4.34 o 10 3 1 4.94 7.01 1.57 o 11 3 1 2.42 2.77 1.38 o 12 3 1 16.56 16.59 1.96 o -11 4 1 44.28 46.01 3.85 o -10 4 1 0.01 1.31 2.79 o -9 4 1 33.41 35.62 3.68 o -8 4 1 0.36 -1.23 1.54 o -7 4 1 120.79 124.85 6.13 o -6 4 1 36.44 25.77 2.63 o -5 4 1 23.21 27.61 2.15 o -4 4 1 323.39 316.83 7.98 o -3 4 1 12.68 10.02 1.29 o -2 4 1 200.00 204.73 3.92 o -1 4 1 150.93 138.38 2.64 o 0 4 1 0.01 -0.41 0.62 o 1 4 1 165.70 153.63 3.37 o 2 4 1 15.48 16.75 1.72 o 3 4 1 53.62 54.37 2.79 o 4 4 1 158.53 159.08 4.84 o 5 4 1 110.32 105.77 4.57 o 6 4 1 134.72 117.11 5.85 o 7 4 1 44.02 55.80 4.17 o 8 4 1 2.27 2.31 2.67 o 9 4 1 37.40 26.62 4.75 o 10 4 1 27.90 32.45 3.35 o -8 5 1 60.19 61.85 5.82 o -7 5 1 20.77 14.32 4.16 o -6 5 1 0.72 -1.46 1.96 o -5 5 1 162.74 152.21 6.27 o -4 5 1 2.85 2.51 1.73 o -3 5 1 252.24 240.30 9.22 o -2 5 1 79.96 78.97 3.32 o -1 5 1 2.06 -0.45 0.71 o 0 5 1 1.95 1.39 0.78 o 1 5 1 13.46 9.76 1.60 o 2 5 1 24.03 25.02 2.65 o 3 5 1 173.89 159.30 6.02 o 4 5 1 117.67 105.13 6.16 o 5 5 1 0.34 -0.94 1.80 o 6 5 1 0.14 1.61 3.15 o 7 5 1 27.13 22.39 3.57 o -14 0 2 0.72 1.90 1.90 o -12 0 2 549.68 544.14 20.24 o -10 0 2 384.96 393.26 23.09 o -8 0 2 1245.77 1273.23 29.97 o -6 0 2 2156.67 2152.77 49.62 o -4 0 2 238.67 231.67 4.15 o -2 0 2 18.31 22.46 0.77 o 0 0 2 97.57 90.37 1.49 o 2 0 2 4640.50 4562.54 74.39 o 4 0 2 132.37 118.23 3.57 o 6 0 2 170.98 175.73 5.13 o 8 0 2 4.47 1.36 1.43 o 10 0 2 286.18 295.91 12.13 o 12 0 2 97.78 95.67 6.06 o -15 1 2 29.20 28.28 2.43 o -14 1 2 144.59 145.61 5.36 o -13 1 2 48.32 45.92 2.59 o -12 1 2 32.00 35.44 1.70 o -11 1 2 133.50 139.81 3.61 o -10 1 2 7.49 6.70 1.77 o -9 1 2 17.70 17.89 0.94 o -8 1 2 5.36 5.88 1.05 o -7 1 2 122.33 125.94 3.62 o -6 1 2 58.18 67.18 1.54 o -5 1 2 59.47 59.19 1.42 o -4 1 2 1646.00 1599.25 21.53 o -3 1 2 736.79 673.01 8.12 o -2 1 2 22.21 23.31 0.75 o -1 1 2 904.63 835.70 8.29 o 0 1 2 1189.71 1125.38 10.50 o 1 1 2 2596.17 2527.82 25.57 o 2 1 2 3886.72 4076.59 43.70 o 3 1 2 38.79 38.34 1.11 o 4 1 2 80.13 68.85 1.74 o 5 1 2 584.77 653.27 10.13 o 6 1 2 26.39 32.15 1.04 o 7 1 2 170.80 153.64 2.91 o 8 1 2 4.46 2.79 0.60 o 9 1 2 33.47 39.14 1.68 o 10 1 2 22.97 22.93 1.38 o 11 1 2 329.44 317.26 9.22 o 12 1 2 401.53 388.80 11.07 o 13 1 2 0.72 -1.27 1.27 o -14 2 2 97.35 104.82 8.44 o -13 2 2 13.56 17.70 3.92 o -12 2 2 52.26 44.68 5.35 o -11 2 2 11.48 11.77 0.92 o -10 2 2 479.03 483.28 14.07 o -9 2 2 64.10 58.74 1.86 o -8 2 2 176.72 186.93 4.18 o -7 2 2 191.39 193.08 3.93 o -6 2 2 366.85 373.63 6.60 o -5 2 2 696.94 690.01 12.48 o -4 2 2 202.60 192.76 3.09 o -3 2 2 195.84 181.77 2.87 o -2 2 2 66.03 64.80 1.18 o -1 2 2 6.47 9.57 0.54 o 0 2 2 22.58 20.44 0.71 o 1 2 2 22.00 20.04 0.92 o 2 2 2 2.10 1.20 0.43 o 3 2 2 2060.33 2147.56 26.14 o 4 2 2 1464.57 1546.25 21.09 o 5 2 2 1684.81 1661.57 25.08 o 6 2 2 22.88 19.18 1.46 o 7 2 2 5.95 4.89 0.71 o 8 2 2 3.38 5.43 0.76 o 9 2 2 3.18 4.13 1.63 o 10 2 2 137.74 127.54 4.09 o 11 2 2 43.43 48.84 5.58 o 12 2 2 28.92 30.78 4.99 o -13 3 2 107.74 136.88 11.71 o -12 3 2 9.48 8.01 1.66 o -11 3 2 0.30 1.71 1.33 o -10 3 2 16.72 14.22 1.94 o -9 3 2 67.67 66.79 3.69 o -8 3 2 23.45 21.85 1.61 o -7 3 2 245.08 249.34 5.85 o -6 3 2 131.85 128.55 3.80 o -5 3 2 66.03 72.08 2.17 o -4 3 2 897.76 940.04 14.11 o -3 3 2 177.78 159.87 3.15 o -2 3 2 126.01 140.49 2.35 o -1 3 2 145.07 139.43 2.30 o 0 3 2 142.10 136.54 2.22 o 1 3 2 102.36 100.11 4.04 o 2 3 2 6.36 3.31 0.92 o 3 3 2 2.21 1.10 0.56 o 4 3 2 420.26 429.31 6.91 o 5 3 2 879.73 856.19 13.91 o 6 3 2 8.30 9.43 1.23 o 7 3 2 299.19 318.96 10.14 o 8 3 2 27.25 17.18 3.27 o 9 3 2 4.48 8.37 1.74 o 10 3 2 35.54 31.95 2.67 o 11 3 2 28.69 30.64 2.65 o -11 4 2 101.23 111.20 10.16 o -10 4 2 14.41 15.81 2.62 o -9 4 2 5.59 5.93 2.17 o -8 4 2 3.82 2.15 1.71 o -7 4 2 292.87 287.36 10.26 o -6 4 2 213.18 232.08 7.32 o -5 4 2 164.60 154.55 4.74 o -4 4 2 26.39 23.19 2.62 o -3 4 2 3.39 2.19 0.93 o -2 4 2 21.36 22.33 0.95 o -1 4 2 61.55 64.58 1.75 o 0 4 2 157.13 159.84 3.11 o 1 4 2 388.79 393.57 8.60 o 2 4 2 249.88 243.23 8.70 o 3 4 2 1.33 -0.35 1.05 o 4 4 2 42.58 36.20 2.90 o 5 4 2 5.24 7.90 1.84 o 6 4 2 410.65 398.54 13.06 o 7 4 2 152.60 146.74 6.83 o 8 4 2 97.78 79.83 5.02 o 9 4 2 1.42 0.32 1.80 o -8 5 2 29.60 30.82 3.87 o -7 5 2 0.44 -0.44 2.05 o -6 5 2 48.83 44.49 4.26 o -5 5 2 146.37 147.86 7.48 o -4 5 2 27.79 30.76 2.83 o -3 5 2 26.22 28.10 4.38 o -2 5 2 136.32 145.76 4.45 o -1 5 2 165.42 171.48 3.50 o 0 5 2 325.89 318.97 6.03 o 1 5 2 7.28 5.65 3.26 o 2 5 2 8.33 7.15 1.95 o 3 5 2 81.37 69.83 5.29 o 4 5 2 37.72 30.18 4.99 o 5 5 2 4.66 7.70 2.59 o 6 5 2 1.19 4.31 2.37 o -15 0 3 16.88 23.29 3.45 o -13 0 3 1583.05 1693.72 57.33 o -11 0 3 25.87 30.08 2.10 o -9 0 3 157.11 171.14 5.33 o -7 0 3 2212.00 2155.43 49.93 o -5 0 3 387.96 410.15 7.19 o -3 0 3 10785.37 10436.48 260.44 o -1 0 3 7049.65 6528.59 84.50 o 1 0 3 3518.03 3396.00 47.47 o 3 0 3 2975.18 2885.89 46.78 o 5 0 3 283.55 297.15 11.78 o 7 0 3 212.57 231.13 6.77 o 9 0 3 91.81 77.26 4.87 o 11 0 3 179.76 180.23 8.92 o 13 0 3 62.70 60.49 5.23 o -15 1 3 224.74 242.41 8.00 o -14 1 3 38.99 41.96 4.04 o -13 1 3 21.01 25.06 2.02 o -12 1 3 54.82 54.16 2.15 o -11 1 3 243.94 241.76 12.64 o -10 1 3 366.59 368.28 7.10 o -9 1 3 198.60 195.95 3.68 o -8 1 3 64.46 72.99 1.82 o -7 1 3 5.13 5.11 0.61 o -6 1 3 6.37 5.34 0.82 o -5 1 3 855.99 864.74 12.09 o -4 1 3 0.01 0.20 0.31 o -3 1 3 76.83 77.57 1.37 o -2 1 3 1859.89 1738.32 16.73 o -1 1 3 121.07 123.03 2.08 o 0 1 3 62.03 67.29 1.05 o 1 1 3 1473.16 1446.77 14.88 o 2 1 3 22.37 15.06 0.58 o 3 1 3 3554.90 3681.41 69.37 o 4 1 3 295.23 306.65 6.60 o 5 1 3 787.48 819.92 12.66 o 6 1 3 386.28 386.32 6.49 o 7 1 3 42.77 43.25 1.40 o 8 1 3 49.26 47.48 1.96 o 9 1 3 54.91 54.64 2.21 o 10 1 3 209.81 194.09 9.81 o 11 1 3 13.17 12.78 1.78 o 12 1 3 48.30 42.40 2.88 o -14 2 3 0.02 1.07 2.61 o -13 2 3 58.11 54.34 3.39 o -12 2 3 228.09 220.74 6.99 o -11 2 3 14.23 15.36 1.18 o -10 2 3 1.41 1.26 0.77 o -9 2 3 267.41 271.51 5.21 o -8 2 3 91.05 90.04 2.54 o -7 2 3 407.30 406.49 7.17 o -6 2 3 274.61 288.86 5.45 o -5 2 3 512.48 512.63 8.53 o -4 2 3 216.94 204.15 3.34 o -3 2 3 0.19 0.14 0.34 o -2 2 3 12.20 13.07 0.68 o -1 2 3 70.62 63.68 1.38 o 0 2 3 142.34 142.45 1.91 o 1 2 3 341.17 328.98 4.98 o 2 2 3 117.01 115.08 2.08 o 3 2 3 35.36 33.39 1.04 o 4 2 3 848.50 859.56 12.31 o 5 2 3 92.66 93.53 3.22 o 6 2 3 69.13 67.78 2.25 o 7 2 3 146.32 153.29 3.70 o 8 2 3 0.31 -0.52 0.69 o 9 2 3 481.67 420.11 12.91 o 10 2 3 38.23 37.27 2.50 o 11 2 3 136.75 125.17 4.90 o 12 2 3 56.28 48.36 7.01 o -13 3 3 3.77 4.61 1.78 o -12 3 3 136.16 143.59 5.82 o -11 3 3 218.39 223.57 7.88 o -10 3 3 12.59 12.64 2.00 o -9 3 3 160.57 154.29 6.14 o -8 3 3 54.46 56.16 3.46 o -7 3 3 169.95 159.93 4.41 o -6 3 3 16.36 16.67 1.97 o -5 3 3 107.47 119.76 2.74 o -4 3 3 5.73 5.00 0.89 o -3 3 3 666.30 679.01 8.73 o -2 3 3 26.67 32.57 1.13 o -1 3 3 259.74 262.50 3.59 o 0 3 3 2.33 2.51 0.53 o 1 3 3 15.93 17.45 1.41 o 2 3 3 14.25 15.06 1.00 o 3 3 3 500.82 502.04 7.21 o 4 3 3 16.69 15.50 1.14 o 5 3 3 984.93 984.58 17.87 o 6 3 3 24.76 26.62 2.57 o 7 3 3 1.20 -0.31 1.21 o 8 3 3 224.65 220.47 19.98 o 9 3 3 0.62 -1.19 1.19 o 10 3 3 0.46 -0.64 1.31 o 11 3 3 10.83 7.97 1.85 o -11 4 3 2.75 1.18 1.87 o -10 4 3 21.58 16.85 5.41 o -9 4 3 27.67 21.76 2.88 o -8 4 3 72.09 70.20 4.62 o -7 4 3 3.06 1.49 2.62 o -6 4 3 77.12 78.68 5.66 o -5 4 3 115.98 113.73 3.99 o -4 4 3 3.96 3.90 0.97 o -3 4 3 12.15 12.19 1.35 o -2 4 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